4-(oxan-2-ylmethylidene)cyclohexan-1-one

C12H18O2 — CID 126844605

IUPAC4-(oxan-2-ylmethylidene)cyclohexan-1-one
SMILESO=C1CCC(=CC2CCCCO2)CC1
InChIInChI=1S/C12H18O2/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h9,12H,1-8H2
InChIKeyVPXITGOUGSTQTN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.62
Rot. Bonds1

About 4-(oxan-2-ylmethylidene)cyclohexan-1-one

4-(oxan-2-ylmethylidene)cyclohexan-1-one (PubChem CID 126844605) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-(oxan-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name4-(oxan-2-ylmethylidene)cyclohexan-1-one
PubChem CID126844605
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-(oxan-2-ylmethylidene)cyclohexan-1-one
SMILESO=C1CCC(=CC2CCCCO2)CC1
InChIInChI=1S/C12H18O2/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h9,12H,1-8H2
InChIKeyVPXITGOUGSTQTN-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of 4-(oxan-2-ylmethylidene)cyclohexan-1-one (CID 126844605) is 4-(oxan-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for 4-(oxan-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for 4-(oxan-2-ylmethylidene)cyclohexan-1-one is O=C1CCC(=CC2CCCCO2)CC1.
What is the InChIKey of 4-(oxan-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is VPXITGOUGSTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h9,12H,1-8H2.
What are the key properties of 4-(oxan-2-ylmethylidene)cyclohexan-1-one?
4-(oxan-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 126844605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).